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BDBM161708

E3L007176
Internal ID: BDB007176
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007176/BDB007176.sdf
Basic Properties
Compound ID
E3L007176
Internal ID
BDB007176
Molecular formula
C28H28ClNO6
Molecular weight
509.986000
Exact mass
509.160515
XLogP
5.5879
TPSA
85.3000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1678.00000000 nM
1 activity record(s) imported
InChIKey
RWFZJJVATFIDJU-UHFFFAOYSA-N
SMILES
CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC(=O)O)C(=O)C2
Aliases
BDBM161708 (preferred) 2-[2-[1-(4-Chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-5-methylphenoxy]acetic acid (source_name) BDBM161708 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161708 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161708 Open - 10.7270/Q2DV1HMM
PubChem CID58437795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC(=O)O)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007176/BDB007176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007176/BDB007176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007176/BDB007176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007176/BDB007176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007176/BDB007176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161708 IC50 1678 nM Low DOI: 10.7270/Q2DV1HMM 1